(1s,4s)-4-[3-(2-phenylethyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]cyclohexan-1-ol

• ChemBase编号: 840210
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(nc(n1)CCc1ccccc1)[C@@H]1CC[C@@H](CC1)O)c1ncccc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)c1nc(nn1c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O/c26-18-12-10-17(11-13-18)21-23-19(14-9-16-6-2-1-3-7-16)24-25(21)20-8-4-5-15-22-20/h1-8,15,17-18,26H,9-14H2/t17-,18+
• InChIKey: HEJONAOJCDRPSR-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[3-(2-phenylethyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[5-(2-phenylethyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
• 别名: cis-4-[3-(2-phenylethyl)-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 15.259762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.296112
• LogD (pH = 7.4): 4.2962594
• Log P: 4.2962613
• 摩尔折射率: 103.0101 cm^3
• 极化性: 38.937836 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.21
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5